bis(hexane);methane;propane

C28H80 — CID 158581590

IUPACbis(hexane);methane;propane
SMILESC.C.C.C.C.C.C.CCC.CCC.CCC.CCCCCC.CCCCCC
InChIInChI=1S/2C6H14.3C3H8.7CH4/c2*1-3-5-6-4-2;3*1-3-2;;;;;;;/h2*3-6H2,1-2H3;3*3H2,1-2H3;7*1H4
InChIKeyHTHWVPGXXIVWDB-UHFFFAOYSA-N
MW416.95 g/mol
LogP13.87
Rot. Bonds6

About bis(hexane);methane;propane

bis(hexane);methane;propane (PubChem CID 158581590) has the molecular formula C28H80 and a molecular weight of 416.95 g/mol. Its IUPAC name is bis(hexane);methane;propane.

Molecular Properties

Compound Namebis(hexane);methane;propane
PubChem CID158581590
Molecular FormulaC28H80
Molecular Weight416.95 g/mol
Exact Mass416.63
IUPAC Namebis(hexane);methane;propane
SMILESC.C.C.C.C.C.C.CCC.CCC.CCC.CCCCCC.CCCCCC
InChIInChI=1S/2C6H14.3C3H8.7CH4/c2*1-3-5-6-4-2;3*1-3-2;;;;;;;/h2*3-6H2,1-2H3;3*3H2,1-2H3;7*1H4
InChIKeyHTHWVPGXXIVWDB-UHFFFAOYSA-N
XLogP13.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(hexane);methane;propane?
The IUPAC name of bis(hexane);methane;propane (CID 158581590) is bis(hexane);methane;propane.
What is the SMILES notation for bis(hexane);methane;propane?
The canonical SMILES for bis(hexane);methane;propane is C.C.C.C.C.C.C.CCC.CCC.CCC.CCCCCC.CCCCCC.
What is the InChIKey of bis(hexane);methane;propane?
The InChIKey is HTHWVPGXXIVWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14.3C3H8.7CH4/c2*1-3-5-6-4-2;3*1-3-2;;;;;;;/h2*3-6H2,1-2H3;3*3H2,1-2H3;7*1H4.
What are the key properties of bis(hexane);methane;propane?
bis(hexane);methane;propane has a molecular weight of 416.95 g/mol, XLogP of 13.87, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexane);methane;propane is sourced from PubChem (CID 158581590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).